Submission Details

BEN-DND-61647d40
Molecule(s):
N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1

N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2

N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3

N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4

N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5

N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6

N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7

N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8

N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

3-aminopyridine-like Made Check Availability on Manifold View
N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

BEN-DND-61647d40-9

N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

3-aminopyridine-like Check Availability on Manifold View
C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

BEN-DND-61647d40-10

C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11

O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12

O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13

O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

3-aminopyridine-like Assayed Check Availability on Manifold View
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14

O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

3-aminopyridine-like Made Check Availability on Manifold View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15

O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16

O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17

O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

3-aminopyridine-like Check Availability on Manifold View
O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18

O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

3-aminopyridine-like Made Check Availability on Manifold View
O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19

O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

3-aminopyridine-like Check Availability on Manifold View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20

C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21

N#Cc1cncc(NC(=O)Cc2cnccn2)c1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

By eye, based on Frangments x2563 and x2569, looking to optimize the interaction with His163 and the pyridine nitrogen by looking at alternative heteroaryls; also looking to pick up extra interactions with ASN142 and GLN189; also a couple of covalent warheads to pick up CYS145

Other Notes:

X0072 used as placeholder

Inspired By:
Discussion:

Contributor: Benjamin Perry, DNDi - Mon, 11 May 2020 16:24:27 +0000